MOLECULAR-DYNAMICS OF TOPOLOGICAL AND CHEMICAL ORDERS IN LIQUID AL(1-X)MN(X) ALLOYS

被引：6

作者：

DOPHUONG, L

MANH, DN

PASTUREL, A

机构：

[1] Lab. de Thermodynamique et de Physico-Chimie Metall., Ecole Nat. Supr. d'Electrochim. et d'Electrometall., St. Martin d'Heres

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 1994年 / 6卷 / 15期

关键词：

D O I：

10.1088/0953-8984/6/15/008

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We present an atomistic simulation of the structure of liquid Al1-xMnx alloys based on interatomic forces derived from quantum theory. Using the intra-atomic potentials calculated within the tight-binding bond approach, we study the structural properties of liquid Al80Mn20 and Al60Mn40 alloys using molecular dynamics simulations. The results are in good agreement with the most accurate diffraction data. The correlation of the structural trend with the characteristic variation in the electronic structure is established.

引用

页码：2853 / 2860

页数：8

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